(2S)-2-[[4-[[butylsulfonyl-(1-cyclohexyl-3-ethylsulfanylpropan-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

C35H52N2O5S3 — CID 57027161

About (2S)-2-[[4-[[butylsulfonyl-(1-cyclohexyl-3-ethylsulfanylpropan-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[4-[[butylsulfonyl-(1-cyclohexyl-3-ethylsulfanylpropan-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 57027161) has the molecular formula C35H52N2O5S3 and a molecular weight of 677.01 g/mol. Its IUPAC name is (2S)-2-[[4-[[butylsulfonyl-(1-cyclohexyl-3-ethylsulfanylpropan-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[[butylsulfonyl-(1-cyclohexyl-3-ethylsulfanylpropan-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 57027161
• Molecular Formula: C35H52N2O5S3
• Molecular Weight: 677.01 g/mol
• Exact Mass: 676.30
• IUPAC Name: (2S)-2-[[4-[[butylsulfonyl-(1-cyclohexyl-3-ethylsulfanylpropan-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
• SMILES: CCCCS(=O)(=O)N(Cc1ccc(C(=O)N[C@@H](CCSC)C(=O)O)c(-c2ccccc2C)c1)C(CSCC)CC1CCCCC1
• InChI: InChI=1S/C35H52N2O5S3/c1-5-7-21-45(41,42)37(29(25-44-6-2)22-27-14-9-8-10-15-27)24-28-17-18-31(32(23-28)30-16-12-11-13-26(30)3)34(38)36-33(35(39)40)19-20-43-4/h11-13,16-18,23,27,29,33H,5-10,14-15,19-22,24-25H2,1-4H3,(H,36,38)(H,39,40)/t29?,33-/m0/s1
• InChIKey: YZFXHIOMKKGRGX-CJEZNJPTSA-N
• XLogP: 7.62
• TPSA: 103.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.01
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[butylsulfonyl-(1-cyclohexyl-3-ethylsulfanylpropan-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

The IUPAC name of (2S)-2-[[4-[[butylsulfonyl-(1-cyclohexyl-3-ethylsulfanylpropan-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 57027161) is (2S)-2-[[4-[[butylsulfonyl-(1-cyclohexyl-3-ethylsulfanylpropan-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

What is the SMILES notation for (2S)-2-[[4-[[butylsulfonyl-(1-cyclohexyl-3-ethylsulfanylpropan-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

The canonical SMILES for (2S)-2-[[4-[[butylsulfonyl-(1-cyclohexyl-3-ethylsulfanylpropan-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is CCCCS(=O)(=O)N(Cc1ccc(C(=O)N[C@@H](CCSC)C(=O)O)c(-c2ccccc2C)c1)C(CSCC)CC1CCCCC1.

What is the InChIKey of (2S)-2-[[4-[[butylsulfonyl-(1-cyclohexyl-3-ethylsulfanylpropan-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

The InChIKey is YZFXHIOMKKGRGX-CJEZNJPTSA-N. The full InChI is InChI=1S/C35H52N2O5S3/c1-5-7-21-45(41,42)37(29(25-44-6-2)22-27-14-9-8-10-15-27)24-28-17-18-31(32(23-28)30-16-12-11-13-26(30)3)34(38)36-33(35(39)40)19-20-43-4/h11-13,16-18,23,27,29,33H,5-10,14-15,19-22,24-25H2,1-4H3,(H,36,38)(H,39,40)/t29?,33-/m0/s1.

What are the key properties of (2S)-2-[[4-[[butylsulfonyl-(1-cyclohexyl-3-ethylsulfanylpropan-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

(2S)-2-[[4-[[butylsulfonyl-(1-cyclohexyl-3-ethylsulfanylpropan-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 677.01 g/mol, XLogP of 7.62, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[[butylsulfonyl-(1-cyclohexyl-3-ethylsulfanylpropan-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 57027161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).